ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C14H16O4 — CID 659443

IUPACethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(C)=CC(=O)CC1c1ccco1
InChIInChI=1S/C14H16O4/c1-3-17-14(16)13-9(2)7-10(15)8-11(13)12-5-4-6-18-12/h4-7,11,13H,3,8H2,1-2H3
InChIKeyRTSFZIIUQRGIAA-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.46
Rot. Bonds3

About ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 659443) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID659443
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(C)=CC(=O)CC1c1ccco1
InChIInChI=1S/C14H16O4/c1-3-17-14(16)13-9(2)7-10(15)8-11(13)12-5-4-6-18-12/h4-7,11,13H,3,8H2,1-2H3
InChIKeyRTSFZIIUQRGIAA-UHFFFAOYSA-N
XLogP2.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 659443) is ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1C(C)=CC(=O)CC1c1ccco1.
What is the InChIKey of ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is RTSFZIIUQRGIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-14(16)13-9(2)7-10(15)8-11(13)12-5-4-6-18-12/h4-7,11,13H,3,8H2,1-2H3.
What are the key properties of ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 659443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).